methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroprop-2-enoate

C9H13FO4 — CID 67907900

IUPACmethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroprop-2-enoate
SMILESCOC(=O)C(F)=C[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H13FO4/c1-9(2)13-5-6(14-9)4-7(10)8(11)12-3/h4,6H,5H2,1-3H3/t6-/m0/s1
InChIKeyKXBGZPRGVIPBCI-LURJTMIESA-N
MW204.20 g/mol
LogP1.16
Rot. Bonds2

About methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroprop-2-enoate

methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroprop-2-enoate (PubChem CID 67907900) has the molecular formula C9H13FO4 and a molecular weight of 204.20 g/mol. Its IUPAC name is methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroprop-2-enoate
PubChem CID67907900
Molecular FormulaC9H13FO4
Molecular Weight204.20 g/mol
Exact Mass204.08
IUPAC Namemethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroprop-2-enoate
SMILESCOC(=O)C(F)=C[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H13FO4/c1-9(2)13-5-6(14-9)4-7(10)8(11)12-3/h4,6H,5H2,1-3H3/t6-/m0/s1
InChIKeyKXBGZPRGVIPBCI-LURJTMIESA-N
XLogP1.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroprop-2-enoate?
The IUPAC name of methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroprop-2-enoate (CID 67907900) is methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroprop-2-enoate.
What is the SMILES notation for methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroprop-2-enoate?
The canonical SMILES for methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroprop-2-enoate is COC(=O)C(F)=C[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroprop-2-enoate?
The InChIKey is KXBGZPRGVIPBCI-LURJTMIESA-N. The full InChI is InChI=1S/C9H13FO4/c1-9(2)13-5-6(14-9)4-7(10)8(11)12-3/h4,6H,5H2,1-3H3/t6-/m0/s1.
What are the key properties of methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroprop-2-enoate?
methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroprop-2-enoate has a molecular weight of 204.20 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroprop-2-enoate is sourced from PubChem (CID 67907900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).